GENERAL INFO

Title: 000231551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -539.414242401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1503 -0.2946 -0.6914 1.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4999 -62.2616 -66.3649 -4.6328 -1.9622 -1.1160

JOB |

Energies

Energy Value Units
SCF Done: -539.414229261 Eh
Zero-point correction 0.231692 Eh
Thermal correction to Energy 0.244817 Eh
Thermal correction to Enthalpy 0.245761 Eh
Thermal correction to Gibbs Free Energy 0.191184 Eh
Sum of electronic and zero-point Energies -539.182538 Eh
Sum of electronic and thermal Energies -539.169413 Eh
Sum of electronic and thermal Enthalpies -539.168469 Eh
Sum of electronic and thermal Free Energies -539.223045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1422 0.2593 0.7180 1.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3938 -62.1227 -66.5343 4.3950 2.4250 -0.9580

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